GENERAL INFO

Title: Si_21_R_1_21_R_1_21_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488419
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H16N2Si
Calculation type: Single point Minimum
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
N1 C2 1.473994
N1 H10 1.016555
N1 Si4 1.636726
C2 H12 1.088854
C2 H11 1.090688
C2 C3 1.513892
C3 H13 1.091111
C3 H15 1.092184
C3 H14 1.153840
Si4 N5 1.635988
N5 C8 1.469704
N5 C6 1.473023
C6 H17 1.091226
C6 H16 1.091949
C6 C7 1.510738
C7 H18 1.089489
C7 H20 1.092709
C7 H19 1.095652
C8 C9 1.514125
C8 H22 1.092487
C8 H21 1.090193
C9 H25 1.093095
C9 H23 1.091648
C9 H24 1.155100

Total SCF energy

Value Units
Total Energy -635.47084294 Eh
Nuclear Repulsion 584.18643876 Eh
Electronic Energy -1219.65728170 Eh
One Electron Energy -2000.17761728 Eh
Two Electron Energy 780.52033558 Eh
Potential Energy -1267.57474441 Eh
Kinetic Energy 632.10390147 Eh
Virial Ratio 2.00532656

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.71199 0.06403 0.77602
y -2.74369 3.36846 0.62478
z 0.19109 0.57500 0.76608
μ [Debye] 3.19442

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -635.47084294 Eh
Dispersion correction -0.01372915 Eh
Final Single Point Energy -635.44316108 Eh
Nuclear Repulsion 584.18643876 Eh
Zero point vibrational energy 0.22689669 Eh
Total enthalpy -635.20339316 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01600204 Eh
Rotational entropy 0.01416271 Eh
Translational entropy 0.01939056 Eh
Final entropy 0.04955531 Eh
Final Gibbs free energy -635.25294848 Eh

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